CID 9953076

Cqa 206-291

Structural Information

Molecular Formula
C21H32N4O2S
SMILES
CCN1C=C2C[C@@H]3[C@H](C[C@@H](CN3C)NS(=O)(=O)N(CC)CC)C4=C2C1=CC=C4
InChI
InChI=1S/C21H32N4O2S/c1-5-24-13-15-11-20-18(17-9-8-10-19(24)21(15)17)12-16(14-23(20)4)22-28(26,27)25(6-2)7-3/h8-10,13,16,18,20,22H,5-7,11-12,14H2,1-4H3/t16-,18+,20+/m0/s1
InChIKey
ARTRTLXKTHJPRW-ILZDJORESA-N
Compound name
(6aR,9S,10aR)-9-(diethylsulfamoylamino)-4-ethyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

8
Patents

404.2246 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.23188 197.4
[M+Na]+ 427.21382 203.6
[M-H]- 403.21732 200.5
[M+NH4]+ 422.25842 211.7
[M+K]+ 443.18776 199.1
[M+H-H2O]+ 387.22186 189.8
[M+HCOO]- 449.22280 207.5
[M+CH3COO]- 463.23845 233.3
[M+Na-2H]- 425.19927 199.8
[M]+ 404.22405 202.5
[M]- 404.22515 202.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.